GENERAL INFO

Title: 000046388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 N 2 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -493.745336735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5700 -0.9285 0.0651 1.8251

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8886 -62.8453 -67.9955 0.4493 0.1038 0.0300

JOB |

Energies

Energy Value Units
SCF Done: -493.745332189 Eh
Zero-point correction 0.146311 Eh
Thermal correction to Energy 0.155787 Eh
Thermal correction to Enthalpy 0.156731 Eh
Thermal correction to Gibbs Free Energy 0.111660 Eh
Sum of electronic and zero-point Energies -493.599021 Eh
Sum of electronic and thermal Energies -493.589545 Eh
Sum of electronic and thermal Enthalpies -493.588601 Eh
Sum of electronic and thermal Free Energies -493.633673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5861 0.9009 0.0612 1.8251

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.9352 -62.8595 -67.9950 0.0247 -0.1380 -0.0379

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